69971709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 9 9 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 25 25 26 26 27 27 28 28 28 29 30 31 32 32 33 33 34 34 35 23 23 23 24 9 10 13 11 12 15 17 24 55 31 34 11 36 37 12 38 39 40 41 42 43 14 44 45 16 46 47 18 19 17 48 49 50 51 20 52 21 53 22 23 22 54 56 25 26 27 29 57 30 58 29 30 31 59 60 32 33 61 35 62 35 63 64 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 14.2583 13.2583 12.2583 8.0622 9.7942 11.5263 7.1962 3.732 9.7942 10.6603 10.6603 11.5263 8.9282 8.9282 12.3923 8.0622 8.0622 12.3923 13.2583 13.2583 14.1244 14.1244 13.2583 7.1962 6.3301 5.4641 6.3301 4.5981 4.5981 5.4641 3.732 2.866 2 2.866 2 9.5822 9.1836 10.2617 11.0588 11.0588 10.2617 11.7383 12.1369 8.7162 8.3176 9.1403 9.5388 7.8501 7.4516 8.2742 8.6728 11.8554 13.2583 14.6613 6.6592 14.6613 5.4641 6.8671 4.0611 5.4641 2.866 1.4631 2.866 1.4631 5.5 6.5 5.5 -3.5 1.5 2.5 -2 -6 2.5 1 3 1.5 1 0 3 -0.5 -1.5 4 2.5 4.5 3 4 5.5 -3 -3.5 -3 -4.5 -4.5 -3.5 -5 -5 -4.5 -5 -6.5 -6 3.0826 2.3923 0.5251 0.5251 3.475 3.475 0.9174 1.6077 1.5826 0.8923 -0.5826 0.1077 0.0826 -0.6077 -2.0826 -1.3923 4.31 1.88 2.69 -1.69 4.31 -2.38 -4.81 -3.19 -5.62 -3.88 -4.69 -7.12 -6.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 18 19 20 21 25 25 26 27 28 28 31 32 33 34 31 34 18 19 20 21 22 22 26 27 29 30 29 30 32 33 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 645 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA1800000000000000000000000000000000000003C788100000000000001D000001F00100000000C08C19E143CC093C81000A8033577540082802035022008D8A13864D80860F2C09591942108609600C8C9871888C08E40000040000000008000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-pyridyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-pyridinyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]butyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-pyridin-2-yl-<I>N</I>-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-pyridin-2-yl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-pyridin-2-yl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-pyridyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazino]butyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H29F3N4O/c28-27(29,30)23-6-5-7-24(20-23)34-18-16-33(17-19-34)15-4-3-14-32-26(35)22-11-9-21(10-12-22)25-8-1-2-13-31-25/h1-2,5-13,20H,3-4,14-19H2,(H,32,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BURZILSQCZTKRS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.22934605 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H29F3N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CCCCNC(=O)C2=CC=C(C=C2)C3=CC=CC=N3)C4=CC=CC(=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CCCCNC(=O)C2=CC=C(C=C2)C3=CC=CC=N3)C4=CC=CC(=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 48.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.22934605 35 0 0 0 0 0 0 0 1 -1